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Parallel multi-objective algorithms for the molecular docking problem

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4 Author(s)
Boisson, J.-C. ; INRIA, Villeneuve d''Ascq ; Jourdan, L. ; Talbi, E. ; Horvath, D.

Molecular docking is an essential tool for drug design. It helps the scientist to rapidly know if two molecules, respectively called ligand and receptor, can be combined together to obtain a stable complex. We propose a new multi-objective model combining an energy term and a surface term to gain such complexes. The aim of our model is to provide complexes with a low energy and low surface. This model has been validated with two multi-objective genetic algorithms on instances from the literature dedicated to the docking benchmarking.

Published in:

Computational Intelligence in Bioinformatics and Computational Biology, 2008. CIBCB '08. IEEE Symposium on

Date of Conference:

15-17 Sept. 2008